1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine

C16H21ClN4S — CID 111305253

IUPAC1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1scnc1C)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4S/c1-4-18-16(19-9-15-12(2)20-11-22-15)21(3)10-13-6-5-7-14(17)8-13/h5-8,11H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyARVUJTHNBDXXGL-UHFFFAOYSA-N
MW336.89 g/mol
LogP3.70
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine

1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111305253) has the molecular formula C16H21ClN4S and a molecular weight of 336.89 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111305253
Molecular FormulaC16H21ClN4S
Molecular Weight336.89 g/mol
Exact Mass336.12
IUPAC Name1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1scnc1C)N(C)Cc1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4S/c1-4-18-16(19-9-15-12(2)20-11-22-15)21(3)10-13-6-5-7-14(17)8-13/h5-8,11H,4,9-10H2,1-3H3,(H,18,19)
InChIKeyARVUJTHNBDXXGL-UHFFFAOYSA-N
XLogP3.70
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111305252
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-enylguanidine
CID 111305215
2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305994
1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111305460
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine
CID 111305705
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-sulfamoylethyl)guanidine
CID 111305923
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(3-methoxypropyl)-1-methylguanidine;hydroiodide
CID 111305968
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111305690
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111306074
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111305899
2-[4-[[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111305727
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111305903

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111305253) is 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1scnc1C)N(C)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is ARVUJTHNBDXXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4S/c1-4-18-16(19-9-15-12(2)20-11-22-15)21(3)10-13-6-5-7-14(17)8-13/h5-8,11H,4,9-10H2,1-3H3,(H,18,19).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine?
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 336.89 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111305253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).